A quantum chemical investigation of the ammonium radical. I. SCF-Xα-SW calculations of the electronic structure and Rydberg spectra
✍ Scribed by E. Broclawik; J. Mrozek; V.H. Smith Jr.
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 68 KB
- Volume
- 83
- Category
- Article
- ISSN
- 0301-0104
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Sulfur K-edge XANES spectra of PPh: salts of the title species are reported. Assignments for the characteristic positions in the spectra are given and discussed. The energies of the pre-edge peaks and the main absorption edges are used to determine the 'crystal-field' splitting energies A, i.e. the
## Abstract ^35^Cl NQR spectra of substituted phenylisoxazoles and isoxazolines were analysed. For certain molecules the atom charges and orbital populations were calculated with the MINDO/3 method. It was proved that a chlorine atom at position 4 on an isoxazole ring transmits the influence from t